2-(2-{[3-(hydroxymethyl)-3-methylpiperidin-1-yl]methyl}phenoxy)-1-(piperidin-1-yl)ethan-1-one

• ChemBase编号: 507618
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: C(=O)(N1CCCCC1)COc1c(CN2CC(CO)(CCC2)C)cccc1
• Canonical SMILES: OCC1(C)CCCN(C1)Cc1ccccc1OCC(=O)N1CCCCC1
• InChI: InChI=1S/C21H32N2O3/c1-21(17-24)10-7-11-22(16-21)14-18-8-3-4-9-19(18)26-15-20(25)23-12-5-2-6-13-23/h3-4,8-9,24H,2,5-7,10-17H2,1H3
• InChIKey: PELXDEVYWOZLNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[3-(hydroxymethyl)-3-methylpiperidin-1-yl]methyl}phenoxy)-1-(piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(2-{[3-(hydroxymethyl)-3-methylpiperidin-1-yl]methyl}phenoxy)-1-(piperidin-1-yl)ethanone
• 别名: {3-methyl-1-[2-(2-oxo-2-piperidin-1-ylethoxy)benzyl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.066414
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.73363394
• LogD (pH = 7.4): 1.0336342
• Log P: 2.0382988
• 摩尔折射率: 103.6925 cm^3
• 极化性: 40.51997 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.48
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6